index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,125 | 2.72534 | 1.47324 | 1.32009 | 3.5974 | 71.46 | -0.2505 | 0.0043 | 0.2548 | 1,023.8131 | 0.136834 | -417.992679 | -417.984714 | -417.98377 | -418.025013 | 30.749 | OC1(CCN2CC12)C#N | N#CC1(O)CCN2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CN2C1 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
55,479 | 3.28012 | 1.18443 | 0.91686 | 15.6602 | 73.16 | -0.1678 | -0.0223 | 0.1456 | 1,239.2515 | 0.149489 | -476.177733 | -476.169522 | -476.168578 | -476.211413 | 30.684 | [O-]C(=O)C1C[NH2+]CCO1 | O=C([O-])C1C[NH2+]CCO1 | false | CC(C)C1CCCCC1 | C1COCC[NH2+]1 | 131.131 | 26.4064 | -3.3015 | 3 | 1 |
21,054 | 3.92024 | 1.86028 | 1.27432 | 4.1262 | 59.85 | -0.209 | 0.0335 | 0.2425 | 899.454 | 0.109119 | -412.071645 | -412.064014 | -412.06307 | -412.103444 | 27.647 | CN1N=C(O)N=C1N | Cn1nc(O)nc1N | false | CC1CC(C)C(C)C1 | c1nc[nH]n1 | 114.108 | 27.0802 | -0.8971 | 5 | 2 |
4,676 | 5.95977 | 1.32688 | 1.09265 | 2.0025 | 81.59 | -0.1934 | 0.0027 | 0.196 | 1,053.0685 | 0.11893 | -325.544761 | -325.537005 | -325.536061 | -325.576717 | 28.927 | CC1=CC=C(N1)C#C | C#Cc1ccc(C)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 105.14 | 33.4647 | 1.30442 | 0 | 1 |
132,889 | 3.06089 | 1.33976 | 0.93188 | 3.601 | 61.72 | -0.2211 | -0.0508 | 0.1703 | 1,088.9067 | 0.077335 | -521.928256 | -521.921362 | -521.920418 | -521.95977 | 26.247 | FC1=CNC(=O)C(F)=C1 | O=c1[nH]cc(F)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
116,472 | 2.48607 | 1.27058 | 0.96773 | 1.0971 | 74.19 | -0.248 | 0.0573 | 0.3053 | 1,265.4423 | 0.183186 | -461.359092 | -461.34985 | -461.348906 | -461.392874 | 35.024 | OCC1COCCC1O | OCC1COCCC1O | true | CCC1CCCCC1C | C1CCOCC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
38,297 | 3.61124 | 1.78858 | 1.58724 | 1.1859 | 65.97 | -0.2565 | 0.0118 | 0.2683 | 850.8471 | 0.128213 | -437.872045 | -437.866175 | -437.865231 | -437.902154 | 24.394 | C1C2OC1C1N=COC21 | C1=NC2C3CC(O3)C2O1 | false | C1CC2C3CC(C3)C2C1 | C1=NC2C3CC(O3)C2O1 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
113,391 | 2.35452 | 1.14464 | 1.02985 | 1.723 | 74.65 | -0.251 | 0.062 | 0.313 | 1,295.817 | 0.180558 | -461.322597 | -461.312188 | -461.311244 | -461.358199 | 37.682 | COC1(CO)CC1CO | COC1(CO)CC1CO | true | CCC1CC1(CC)CC | C1CC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
26,009 | 5.01747 | 1.00306 | 0.84029 | 1.5266 | 69.07 | -0.2218 | -0.0026 | 0.2192 | 1,301.864 | 0.111684 | -457.817048 | -457.808786 | -457.807842 | -457.85196 | 29.137 | CC(=O)OC1=COC=C1 | CC(=O)Oc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 126.111 | 30.017 | 1.2049 | 3 | 0 |
25,104 | 3.10064 | 1.56481 | 1.19289 | 4.7205 | 69.14 | -0.2632 | -0.0826 | 0.1806 | 982.4026 | 0.091772 | -448.958868 | -448.951821 | -448.950876 | -448.990738 | 26.137 | N=C1NC=NC(=O)N=C1 | N=c1cnc(=O)nc[nH]1 | false | CC1CCCC(C)CC1 | N=c1cnc(=O)nc[nH]1 | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
47,932 | 2.1625 | 1.6269 | 1.12287 | 3.9082 | 75.09 | -0.2219 | 0.0106 | 0.2325 | 1,139.9473 | 0.173618 | -440.306307 | -440.297944 | -440.296999 | -440.339472 | 32.093 | O=C1CNCCCCO1 | O=C1CNCCCCO1 | true | CC1CCCCCCC1 | O=C1CNCCCCO1 | 129.159 | 33.0627 | -0.087 | 3 | 1 |
94,445 | 2.35957 | 1.4311 | 1.38579 | 3.1653 | 71.23 | -0.2421 | 0.0542 | 0.2962 | 1,071.8172 | 0.158434 | -460.126224 | -460.117501 | -460.116556 | -460.159597 | 33.191 | OC1CCC11OCC1O | OC1CCC12OCC2O | false | CC1CCC12CCC2C | C1CC2(C1)CCO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
89,900 | 4.43576 | 1.00896 | 0.97137 | 1.1616 | 82.53 | -0.2431 | 0.0776 | 0.3207 | 1,290.9894 | 0.18288 | -387.045507 | -387.037252 | -387.036308 | -387.078276 | 33.072 | OC1CC2(CC3CC23)C1 | OC1CC2(C1)CC1CC12 | false | CC1CC2(C1)CC1CC12 | C1CC2(C1)CC1CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
17,371 | 4.19924 | 1.74969 | 1.42018 | 4.9989 | 60.56 | -0.2399 | 0.0152 | 0.2551 | 865.3374 | 0.118751 | -399.776494 | -399.769149 | -399.768205 | -399.808707 | 27.381 | NC(=O)C1OC2CC12 | NC(=O)C1OC2CC21 | false | CC(C)C1CC2CC21 | C1OC2CC12 | 113.116 | 25.9624 | -0.741 | 2 | 1 |
49,093 | 3.51391 | 1.52204 | 1.25273 | 2.7313 | 68.65 | -0.2497 | -0.0363 | 0.2134 | 981.605 | 0.125263 | -437.840453 | -437.833535 | -437.832591 | -437.871864 | 26.93 | O=CC12COC3CN1C23 | O=CC12COC3CN1C32 | false | CCC12CCC3CC1C32 | C1OC2CN3C1C23 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
72,744 | 2.41995 | 1.73057 | 1.52771 | 1.6045 | 81.57 | -0.2261 | 0.0737 | 0.2998 | 1,016.9319 | 0.183014 | -387.048515 | -387.040488 | -387.039544 | -387.080667 | 32.236 | CC12COC11CCC1C2 | CC12COC13CCC3C2 | false | CC12CCC13CCC3C2 | C1CC23OCC2CC13 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
101,737 | 3.32242 | 0.8315 | 0.78858 | 1.7927 | 75.31 | -0.2517 | 0.0614 | 0.3131 | 1,539.45 | 0.180734 | -461.325185 | -461.315175 | -461.314231 | -461.36167 | 35.511 | CC(CO)OC1COC1 | CC(CO)OC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
65,261 | 3.23686 | 1.0357 | 1.00753 | 1.6902 | 85 | -0.2382 | 0.0766 | 0.3148 | 1,333.9993 | 0.206571 | -388.285091 | -388.275796 | -388.274851 | -388.320332 | 35.045 | CC1(CC1)C1CCOC1 | CC1(C2CCOC2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC(C2CC2)CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
121,215 | 2.33809 | 1.11485 | 0.82384 | 1.8363 | 80.31 | -0.2441 | -0.0218 | 0.2222 | 1,443.1404 | 0.180685 | -424.210625 | -424.200717 | -424.199773 | -424.246412 | 34.86 | COCC1CCC1C=O | COCC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 128.171 | 34.154 | 0.8579 | 2 | 0 |
50,709 | 3.11342 | 1.36594 | 1.03228 | 2.9623 | 73.79 | -0.2308 | 0.0221 | 0.2529 | 1,137.8853 | 0.149192 | -439.088771 | -439.080945 | -439.080001 | -439.121865 | 29.66 | O=CN1CCOC2CC12 | O=CN1CCOC2CC21 | false | CCC1CCCC2CC12 | C1COC2CC2N1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
13,437 | 3.33712 | 1.34191 | 1.19009 | 3.8406 | 69.3 | -0.271 | 0.0034 | 0.2744 | 1,083.281 | 0.151612 | -384.951074 | -384.941978 | -384.941034 | -384.985395 | 31.609 | CC1C(C)C1OC=O | CC1C(C)C1OC=O | true | CCCC1C(C)C1C | C1CC1 | 114.144 | 29.265 | 0.8138 | 2 | 0 |
32,820 | 3.52242 | 1.08551 | 0.85328 | 1.6526 | 76.34 | -0.178 | 0.039 | 0.2169 | 1,340.9742 | 0.147712 | -439.098248 | -439.089233 | -439.088288 | -439.132387 | 32.907 | COCC1=C(N)OC=C1 | COCc1ccoc1N | false | CCCC1CCCC1C | c1ccoc1 | 127.143 | 33.8334 | 1.0082 | 3 | 1 |
14,375 | 3.80424 | 2.30049 | 1.94116 | 1.8627 | 70.85 | -0.2412 | 0.083 | 0.3242 | 761.1835 | 0.157054 | -347.73977 | -347.73395 | -347.733005 | -347.769239 | 25.101 | C1OC23CC(C2)CC13 | C1OC23CC(CC12)C3 | false | C1CC23CC(CC12)C3 | C1OC23CC(CC12)C3 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
60,993 | 2.58219 | 1.16738 | 1.01175 | 5.4676 | 74.79 | -0.2553 | 0.0079 | 0.2632 | 1,222.0488 | 0.135509 | -418.027212 | -418.018112 | -418.017168 | -418.061653 | 32.217 | CN(C=O)C1CC1C#N | CN(C=O)C1CC1C#N | true | CCC(C)C1CC1CC | C1CC1 | 124.143 | 31.335 | -0.01332 | 2 | 0 |
61,971 | 2.90048 | 0.88196 | 0.73088 | 2.2521 | 70.65 | -0.2798 | -0.0029 | 0.2769 | 1,527.7714 | 0.133681 | -455.15315 | -455.143087 | -455.142143 | -455.189333 | 34.631 | CC(=N)OCC(O)C#N | CC(=N)OCC(O)C#N | true | CCC(C)CCC(C)C | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
82,914 | 2.37793 | 1.71782 | 1.34436 | 0.1207 | 88.21 | -0.2424 | 0.0894 | 0.3319 | 1,093.3749 | 0.207351 | -351.152986 | -351.144455 | -351.143511 | -351.185368 | 34.638 | CC1C2CC3CC3(C)C12 | CC1C2CC3CC3(C)C12 | true | CC1C2CC3CC3(C)C12 | C1C2CC2C2CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
24,379 | 3.53326 | 1.60225 | 1.11731 | 3.3553 | 79.05 | -0.2069 | 0.0287 | 0.2355 | 1,044.9118 | 0.140382 | -380.932175 | -380.925344 | -380.9244 | -380.963345 | 27.361 | C1C=CCC2=C1NC=N2 | C1=CCc2[nH]cnc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2[nH]cnc2C1 | 120.155 | 35.1357 | 1.0645 | 1 | 1 |
10,849 | 4.47939 | 1.36175 | 1.0985 | 1.266 | 77.49 | -0.2306 | 0.0311 | 0.2617 | 1,110.8757 | 0.177836 | -349.031285 | -349.023064 | -349.02212 | -349.063445 | 31.788 | CC1=CCC(O)CC1 | CC1=CCC(O)CC1 | true | CC1CCC(C)CC1 | C1=CCCCC1 | 112.172 | 33.6148 | 1.4775 | 1 | 1 |
91,746 | 2.46693 | 1.84356 | 1.59973 | 2.1828 | 77.05 | -0.2432 | 0.025 | 0.2682 | 962.9398 | 0.174716 | -403.181567 | -403.174237 | -403.173293 | -403.213112 | 29.778 | CC1CC2CC1OC=N2 | CC1CC2CC1OC=N2 | true | CC1CC2CCCC1C2 | C1=NC2CCC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
45,030 | 2.40383 | 1.67052 | 1.16352 | 3.0216 | 72.8 | -0.2428 | -0.0281 | 0.2147 | 1,054.799 | 0.136412 | -421.86737 | -421.859662 | -421.858718 | -421.900186 | 29.501 | O=C1CC2CC2C(=O)C1 | O=C1CC(=O)C2CC2C1 | false | CC1CC(C)C2CC2C1 | O=C1CC(=O)C2CC2C1 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
63,600 | 4.62666 | 0.70042 | 0.6646 | 6.0724 | 86.94 | -0.265 | -0.0388 | 0.2262 | 1,640.902 | 0.122238 | -400.727088 | -400.717799 | -400.716854 | -400.761444 | 33.759 | CC1(O)CC1C#CC#N | CC1(O)CC1C#CC#N | true | CCCCC1CC1(C)C | C1CC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
80,925 | 2.76211 | 1.41592 | 1.27349 | 1.6721 | 79.9 | -0.2346 | 0.0747 | 0.3094 | 1,105.3159 | 0.170813 | -403.066723 | -403.058212 | -403.057268 | -403.099217 | 33.754 | CC1C2CC1(O)C21CN1 | CC1C2CC1(O)C21CN1 | true | CC1C2CC1(C)C21CC1 | C1C2CC1C21CN1 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
87,309 | 1.85972 | 1.62435 | 1.06133 | 4.0121 | 79.49 | -0.2484 | 0.018 | 0.2664 | 1,174.6683 | 0.133291 | -380.812926 | -380.803473 | -380.802529 | -380.847338 | 34.358 | CN1CC1(CC#N)C#C | C#CC1(CC#N)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 120.155 | 34.424 | 0.21748 | 2 | 0 |
106,765 | 2.06026 | 1.59604 | 1.0631 | 2.0345 | 78.9 | -0.2481 | 0.0695 | 0.3177 | 1,217.504 | 0.180229 | -424.201205 | -424.191375 | -424.190431 | -424.235755 | 36.637 | CC1CC2(C)OC12CO | CC1CC2(C)OC12CO | true | CCC12CC1(C)CC2C | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
86,467 | 1.6164 | 1.6161 | 0.85545 | 1.9842 | 74.65 | -0.2633 | 0.0708 | 0.3341 | 1,341.922 | 0.182626 | -461.373852 | -461.364519 | -461.363575 | -461.407374 | 36.324 | OC1CC(O)CC(O)C1 | OC1CC(O)CC(O)C1 | true | CC1CC(C)CC(C)C1 | C1CCCCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
28,734 | 5.14926 | 0.89462 | 0.79492 | 4.6312 | 67.83 | -0.1983 | -0.0063 | 0.192 | 1,357.6431 | 0.100284 | -473.861721 | -473.853459 | -473.852515 | -473.89573 | 29.346 | NC1=CC=C(OC=O)O1 | Nc1ccc(OC=O)o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.099 | 29.8124 | 0.397 | 4 | 1 |
56,068 | 3.89285 | 0.75814 | 0.71929 | 2.6979 | 72.6 | -0.238 | -0.0208 | 0.2172 | 1,566.4355 | 0.123226 | -471.251277 | -471.241555 | -471.240611 | -471.287761 | 33.193 | NC(=O)CN=CNC=O | NC(=O)CN=CNC=O | true | CCCCCCC(C)C | 129.119 | 31.7531 | -1.754 | 3 | 2 | |
68,349 | 2.42274 | 2.01458 | 1.33525 | 3.3741 | 80.7 | -0.2358 | -0.0484 | 0.1874 | 994.9425 | 0.160819 | -385.916696 | -385.909111 | -385.908166 | -385.948253 | 30.766 | CC12CC(C1)C=CC2=O | CC12CC(C=CC1=O)C2 | false | CC1CCC2CC1(C)C2 | O=C1C=CC2CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
87,795 | 2.65133 | 1.4022 | 1.17826 | 1.5912 | 82.49 | -0.2232 | 0.07 | 0.2932 | 1,148.3047 | 0.18159 | -387.037184 | -387.028171 | -387.027227 | -387.070607 | 34.887 | CC1C2CC3(CC3O)C12 | CC1C2CC3(CC3O)C12 | true | CC1C2CC3(CC3C)C12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
10,124 | 2.64806 | 1.31135 | 0.93688 | 3.2722 | 63.59 | -0.2481 | -0.0453 | 0.2027 | 1,196.5758 | 0.125886 | -420.875891 | -420.866435 | -420.865491 | -420.911729 | 30.868 | COC(CC=O)C=O | COC(C=O)CC=O | false | CCCC(CC)CC | 116.116 | 27.542 | -0.2107 | 3 | 0 | |
54,056 | 1.95123 | 1.58182 | 0.93991 | 3.8759 | 68.94 | -0.2615 | -0.0201 | 0.2414 | 1,186.5803 | 0.112857 | -450.165084 | -450.156131 | -450.155187 | -450.199432 | 31.904 | NC(=N)N(CC#N)C=O | N#CCN(C=O)C(=N)N | false | CCCC(CC)C(C)C | 126.119 | 30.2971 | -1.13815 | 3 | 2 | |
131,377 | 3.50865 | 1.67373 | 1.13317 | 2.49 | 65.93 | -0.2127 | -0.0034 | 0.2093 | 968.831 | 0.09221 | -452.757764 | -452.751025 | -452.750081 | -452.788774 | 25.977 | OC1=NNC2=C1OC=C2 | Oc1n[nH]c2ccoc12 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2o1 | 124.099 | 30.0245 | 0.8615 | 3 | 2 |
125,870 | 3.57284 | 1.07718 | 1.01916 | 2.3002 | 81.07 | -0.2253 | 0.0228 | 0.248 | 1,249.5075 | 0.161604 | -382.081597 | -382.073317 | -382.072373 | -382.1158 | 31.243 | CC1CC1C1=CNN=C1 | CC1CC1c1cn[nH]c1 | false | CC1CC1C1CCCC1 | c1n[nH]cc1C1CC1 | 122.171 | 35.1097 | 1.5331 | 1 | 1 |
95,118 | 2.49861 | 1.54337 | 1.18135 | 1.3518 | 74.71 | -0.2319 | 0.0372 | 0.2691 | 1,071.284 | 0.135223 | -421.772858 | -421.764605 | -421.76366 | -421.805483 | 32.052 | OC1COC2CC12C#C | C#CC12CC1OCC2O | false | CCC12CC1CCC2C | C1CC2CC2O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
19,912 | 4.03555 | 1.75655 | 1.55998 | 1.2076 | 71.1 | -0.2048 | 0.0755 | 0.2803 | 890.9233 | 0.153612 | -347.709616 | -347.702303 | -347.701359 | -347.741153 | 28.375 | COC1C2C3CC3C12 | COC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 110.156 | 29.374 | 0.8971 | 1 | 0 |
10,635 | 2.5978 | 1.77563 | 1.25557 | 4.1617 | 69.55 | -0.2932 | 0.0076 | 0.3008 | 1,021.4789 | 0.14003 | -363.86569 | -363.856796 | -363.855852 | -363.899251 | 31.529 | CCC1(OC1C)C#N | CCC1(C#N)OC1C | false | CCC1(CC)CC1C | C1CO1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
126,537 | 3.27168 | 0.99781 | 0.81097 | 1.8538 | 78.11 | -0.2142 | 0.0312 | 0.2454 | 1,437.3548 | 0.160254 | -419.240269 | -419.231065 | -419.23012 | -419.274907 | 33.776 | CCCC1=CNN=C1O | CCCc1c[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
95,827 | 2.66507 | 1.19315 | 0.89892 | 1.1373 | 89.43 | -0.2396 | 0.0838 | 0.3234 | 1,414.971 | 0.230034 | -389.511287 | -389.501651 | -389.500707 | -389.545169 | 37.652 | CC1CCCC(C)OC1 | CC1CCCC(C)OC1 | true | CC1CCCC(C)CC1 | C1CCCOCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
75,910 | 2.71061 | 1.44781 | 1.18412 | 1.882 | 75.34 | -0.24 | -0.0245 | 0.2155 | 1,108.5695 | 0.158183 | -423.035992 | -423.027438 | -423.026493 | -423.069266 | 32.61 | CC1C(=O)COC11CC1 | CC1C(=O)COC12CC2 | false | CC1CCC2(CC2)C1C | O=C1COC2(CC2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
29,156 | 3.17873 | 1.44359 | 0.99402 | 2.3788 | 75.75 | -0.1766 | -0.0245 | 0.1521 | 1,113.9128 | 0.115205 | -450.199121 | -450.191023 | -450.190079 | -450.231297 | 31.398 | NC1=CNC(=O)C(N)=N1 | Nc1c[nH]c(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 126.119 | 33.6825 | -1.0657 | 4 | 3 |
116,482 | 2.87964 | 1.12387 | 0.88348 | 1.0821 | 87.96 | -0.2376 | 0.0185 | 0.2561 | 1,400.8211 | 0.206893 | -388.294919 | -388.28573 | -388.284786 | -388.328825 | 35.292 | COC1CCCCC=C1 | COC1C=CCCCC1 | false | CCC1CCCCCC1 | C1=CCCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
22,141 | 4.50856 | 0.60249 | 0.5894 | 0.762 | 90.9 | -0.2458 | -0.0195 | 0.2263 | 1,858.6098 | 0.120261 | -400.658762 | -400.648591 | -400.647647 | -400.695217 | 35.716 | CC(CC#CC#C)=NO | C#CC#CCC(C)=NO | false | CCCCCC(C)CC | 121.139 | 36.1215 | 0.8632 | 2 | 1 | |
25,322 | 2.28283 | 1.59589 | 0.93926 | 2.6488 | 79.21 | -0.2388 | -0.0684 | 0.1704 | 1,141.2508 | 0.088387 | -419.435483 | -419.427823 | -419.426879 | -419.467942 | 28.052 | O=CC1=C(OC=C1)C#C | C#Cc1occc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 120.107 | 32.0305 | 1.0734 | 2 | 0 |
19,642 | 6.01501 | 1.79887 | 1.70287 | 4.2732 | 62.13 | -0.2313 | -0.0418 | 0.1895 | 752.2059 | 0.094605 | -361.337156 | -361.331047 | -361.330103 | -361.367593 | 22.926 | O=CC12C3C4C3N1C24 | O=CC12C3C4C3N1C42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 107.112 | 25.19 | -0.7499 | 2 | 0 |
46,144 | 4.53819 | 0.98116 | 0.83505 | 0.7142 | 73.46 | -0.2543 | 0.0099 | 0.2641 | 1,303.8065 | 0.138614 | -418.072361 | -418.064216 | -418.063272 | -418.105482 | 30.173 | O=C1CCC(CN1)C#N | N#CC1CCC(=O)NC1 | false | CCC1CCC(C)CC1 | O=C1CCCCN1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
84,606 | 2.54792 | 1.70691 | 1.21612 | 2.7557 | 81.01 | -0.2097 | 0.019 | 0.2287 | 1,043.2018 | 0.135556 | -380.827435 | -380.819004 | -380.81806 | -380.860537 | 31.726 | CN1C=NC2CC12C#C | C#CC12CC1N=CN2C | false | CCC12CC1CCC2C | C1=NC2CC2N1 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
37,389 | 2.78331 | 2.1519 | 1.72657 | 1.4835 | 76.33 | -0.2287 | 0.0766 | 0.3053 | 866.6139 | 0.163334 | -385.832459 | -385.826455 | -385.825511 | -385.862374 | 26.784 | C1C2C1C1OC3C2CC13 | C1C2C1C1OC3C2CC13 | true | C1C2C1C1CC3C1CC23 | C1C2C1C1OC3C2CC13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
52,014 | 2.72799 | 0.84117 | 0.67066 | 2.511 | 78.32 | -0.2512 | -0.0301 | 0.2212 | 1,593.7018 | 0.119712 | -400.657066 | -400.647041 | -400.646097 | -400.693102 | 35.02 | O=CCNC(C#C)C#C | C#CC(C#C)NCC=O | false | CCCCC(CC)CC | 121.139 | 35.5207 | -0.5901 | 2 | 1 | |
35,677 | 4.52286 | 1.01731 | 0.95523 | 2.4851 | 69.29 | -0.3111 | -0.0116 | 0.2995 | 1,196.6796 | 0.113715 | -416.832761 | -416.82473 | -416.823786 | -416.866291 | 28.684 | N#CC1CCC(O1)C#N | N#CC1CCC(C#N)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 122.127 | 29.121 | 0.58116 | 3 | 0 |
79,757 | 3.08894 | 1.89614 | 1.63113 | 0.2121 | 76.62 | -0.2098 | 0.0873 | 0.2972 | 906.3081 | 0.162974 | -382.044688 | -382.03815 | -382.037205 | -382.075243 | 27.569 | CC1C2C3C4C(CN23)N14 | CC1C2C3C4C(CN23)N14 | true | CC1C2C3CC4C1C4C32 | C1C2C3C4C(CN23)N14 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
76,647 | 3.10154 | 1.09484 | 0.94494 | 1.5204 | 72.07 | -0.2285 | 0.0498 | 0.2782 | 1,286.9788 | 0.158469 | -460.1069 | -460.097895 | -460.096951 | -460.141588 | 33.118 | OC1C(O)C1C1CCO1 | OC1C(O)C1C1CCO1 | true | CC1C(C)C1C1CCC1 | C1CC(C2CC2)O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
97,296 | 3.37166 | 1.11185 | 0.90678 | 4.8583 | 80.27 | -0.2349 | -0.015 | 0.2198 | 1,305.196 | 0.13511 | -417.993854 | -417.985384 | -417.98444 | -418.027534 | 30.722 | CN=CN1C2CC2C1=O | CN=CN1C(=O)C2CC21 | false | CCCC1C(C)C2CC12 | O=C1NC2CC12 | 124.143 | 33.157 | -0.1248 | 2 | 0 |
4,668 | 7.208 | 1.23745 | 1.05613 | 4.6313 | 63.81 | -0.2051 | -0.0288 | 0.1763 | 1,016.6798 | 0.096137 | -398.646593 | -398.639442 | -398.638498 | -398.677908 | 26.226 | OC1=CC(C=O)=CN1 | O=Cc1c[nH]c(O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.1 | 27.845 | 0.5328 | 2 | 2 |
91,659 | 2.48889 | 1.7669 | 1.37903 | 0.2477 | 74.43 | -0.2543 | 0.0783 | 0.3326 | 1,010.9529 | 0.159886 | -422.980321 | -422.972697 | -422.971753 | -423.012087 | 30.455 | CC1CC2OC1C21CO1 | CC1CC2OC1C21CO1 | true | CC1CC2CC1C21CC1 | C1CC2OC1C21CO1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
81,007 | 2.50306 | 1.48616 | 1.2053 | 1.5471 | 85 | -0.2381 | 0.0904 | 0.3285 | 1,180.8655 | 0.205498 | -388.290945 | -388.281839 | -388.280895 | -388.323861 | 36.193 | CC1C2OC1(C)CC2C | CC1CC2(C)OC1C2C | false | CC1CC2(C)CC1C2C | C1CC2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
18,887 | 3.46218 | 2.71746 | 2.53292 | 1.5164 | 65.3 | -0.2095 | 0.0798 | 0.2892 | 668.6385 | 0.147085 | -363.840745 | -363.835575 | -363.834631 | -363.869641 | 22.639 | C1C2OC3CN1CC23 | C1C2OC3CN1CC23 | true | C1C2CC3CC1C3C2 | C1C2OC3CN1CC23 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
127,230 | 2.83696 | 1.20655 | 0.90187 | 3.0831 | 80.27 | -0.2259 | 0.0217 | 0.2476 | 1,319.717 | 0.159285 | -419.231783 | -419.222022 | -419.221078 | -419.267205 | 34.23 | CN1C=C(C)C(CO)=N1 | Cc1cn(C)nc1CO | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.159 | 33.8678 | 0.22082 | 3 | 1 |
79,948 | 3.65204 | 1.23642 | 1.15373 | 5.2325 | 73.18 | -0.2622 | -0.0271 | 0.2351 | 1,091.1605 | 0.125546 | -396.919814 | -396.912112 | -396.911167 | -396.952126 | 28.829 | CC1C2C(N=CN12)C#N | CC1C2C(C#N)N=CN12 | false | CCC1CCC2C(C)C12 | C1=NCC2CN12 | 121.143 | 32.982 | -0.00682 | 3 | 0 |
78,455 | 2.89029 | 1.58282 | 1.28674 | 2.1949 | 74.25 | -0.2379 | 0.0686 | 0.3065 | 1,037.4689 | 0.160179 | -422.960127 | -422.952506 | -422.951562 | -422.991734 | 30.994 | CC1C2OC1C1C(O)C21 | CC1C2OC1C1C(O)C21 | true | CC1C2CC1C1C(C)C21 | C1C2OC1C1CC21 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
32,831 | 4.43695 | 0.78938 | 0.71091 | 2.212 | 79.63 | -0.2095 | 0.0355 | 0.245 | 1,606.7562 | 0.159822 | -419.253406 | -419.24389 | -419.242946 | -419.289265 | 33.946 | CC1=CNC(CCO)=N1 | Cc1c[nH]c(CCO)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.1145 | 0.25292 | 2 | 2 |
47,976 | 5.2517 | 0.73361 | 0.68704 | 5.1759 | 84.28 | -0.2479 | -0.0647 | 0.1832 | 1,585.2953 | 0.110855 | -420.554376 | -420.546097 | -420.545153 | -420.588337 | 29.398 | O=CC#CC12CC1CO2 | O=CC#CC12CC1CO2 | true | CCCCC12CCC1C2 | C1OC2CC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
94,965 | 3.58314 | 1.38052 | 1.20092 | 0.9146 | 68.5 | -0.2429 | 0.0149 | 0.2578 | 1,035.437 | 0.138712 | -455.138173 | -455.130801 | -455.129857 | -455.17003 | 28.98 | OC1CNC2C1OC2=N | N=C1OC2C(O)CNC12 | false | CC1CC2C(C)CCC12 | N=C1OC2CCNC12 | 128.131 | 30.3972 | -1.30483 | 4 | 3 |
86,736 | 3.78019 | 1.07439 | 0.94063 | 5.5102 | 73.73 | -0.2356 | -0.003 | 0.2326 | 1,265.5824 | 0.148695 | -439.129606 | -439.121259 | -439.120315 | -439.163222 | 31.264 | CC1[NH2+]C(C=C1)C([O-])=O | CC1C=CC(C(=O)[O-])[NH2+]1 | false | CC1CCC(C(C)C)C1 | C1=CC[NH2+]C1 | 127.143 | 29.3224 | -2.3734 | 2 | 1 |
54,418 | 2.53408 | 1.4884 | 1.1923 | 1.9432 | 71.21 | -0.2316 | -0.0201 | 0.2115 | 1,084.9397 | 0.132693 | -458.93542 | -458.92632 | -458.925375 | -458.96955 | 33.058 | CC(=O)C12CC1(O)CO2 | CC(=O)C12CC1(O)CO2 | true | CC(C)C12CCC1(C)C2 | C1OC2CC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
72,280 | 3.085 | 1.54741 | 1.30058 | 1.4614 | 81.45 | -0.237 | 0.0846 | 0.3216 | 1,064.3281 | 0.185266 | -387.0707 | -387.063121 | -387.062177 | -387.102232 | 31.201 | CC12CC3OCCC1C23 | CC12CC3OCCC1C32 | false | CC12CC3CCCC1C32 | C1CC2C3CC(O1)C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
1,266 | 6.34523 | 1.04933 | 0.94243 | 1.2842 | 70.02 | -0.2409 | 0.0361 | 0.277 | 1,243.8513 | 0.145957 | -309.688611 | -309.679458 | -309.678514 | -309.724025 | 31.032 | CC(C)C#CCO | CC(C)C#CCO | true | CCCCC(C)C | 98.145 | 29.6998 | 0.6381 | 1 | 1 | |
13,352 | 5.0244 | 1.22337 | 1.14634 | 2.6414 | 65.67 | -0.247 | 0.0305 | 0.2775 | 1,060.5036 | 0.143852 | -401.027604 | -401.019836 | -401.018892 | -401.06114 | 27.514 | O=CNC1CCOC1 | O=CNC1CCOC1 | true | CCCC1CCCC1 | C1CCOC1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
89,410 | 2.54083 | 1.3794 | 1.05336 | 0.2759 | 91.83 | -0.2491 | 0.0756 | 0.3247 | 1,287.3276 | 0.229417 | -352.368157 | -352.358596 | -352.357652 | -352.401805 | 38.112 | CC1CC2(C)CC2C1C | CC1CC2(C)CC2C1C | true | CC1CC2(C)CC2C1C | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
63,003 | 2.38238 | 1.74641 | 1.5127 | 2.4195 | 81.15 | -0.221 | 0.0694 | 0.2904 | 1,017.4844 | 0.18392 | -383.22427 | -383.216162 | -383.215218 | -383.256129 | 33.311 | CC1(C)C2NC2C2NC12 | CC1(C)C2NC2C2NC21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2NC12 | 124.187 | 35.2044 | -0.293 | 2 | 2 |
27,813 | 2.01989 | 1.82465 | 0.97013 | 3.2104 | 76.07 | -0.2523 | -0.0554 | 0.1969 | 1,181.4308 | 0.123424 | -437.971373 | -437.962927 | -437.961983 | -438.004616 | 30.666 | CC1=CC(=O)OC(C)=N1 | Cc1cc(=O)oc(C)n1 | false | CC1CC(C)CC(C)C1 | O=c1ccnco1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
108,607 | 2.79329 | 1.21984 | 0.91394 | 5.0747 | 79.83 | -0.261 | -0.0299 | 0.2311 | 1,304.6755 | 0.158524 | -423.096312 | -423.086898 | -423.085954 | -423.131519 | 33.429 | CCC1=C(C)C(=O)OC1 | CCC1=C(C)C(=O)OC1 | true | CCC1CCC(C)C1C | O=C1C=CCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
14,123 | 3.5832 | 1.65938 | 1.39388 | 1.5391 | 74.73 | -0.229 | 0.0841 | 0.313 | 986.8621 | 0.176162 | -348.970026 | -348.961714 | -348.96077 | -349.002529 | 31.768 | CC(C)C12CC1CO2 | CC(C)C12CC1CO2 | true | CC(C)C12CCC1C2 | C1OC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
53,762 | 5.09979 | 0.53924 | 0.51473 | 2.4071 | 78.91 | -0.2611 | -0.0563 | 0.2048 | 2,073.9322 | 0.121413 | -437.897247 | -437.887001 | -437.886057 | -437.935498 | 33.63 | CC(=O)C#CCNC=O | CC(=O)C#CCNC=O | true | CCCCCCC(C)C | 125.127 | 32.5237 | -0.6752 | 2 | 1 | |
74,435 | 3.12203 | 1.56852 | 1.28628 | 1.4956 | 80.59 | -0.2202 | 0.0114 | 0.2316 | 1,055.3385 | 0.158453 | -385.861296 | -385.853381 | -385.852436 | -385.893138 | 31.888 | CC1=CC2(C)OC3C1C23 | CC1=CC2(C)OC3C1C32 | false | CC1CC2(C)CC3C1C32 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
83,281 | 2.79871 | 1.31494 | 1.16305 | 0.9623 | 82.07 | -0.2193 | 0.0777 | 0.297 | 1,189.4211 | 0.1952 | -404.321875 | -404.313071 | -404.312127 | -404.354918 | 34.251 | CC1CC2C(CO1)N2C | CC1CC2C(CO1)N2C | true | CC1CCC2C(C)C2C1 | C1CC2NC2CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
87,810 | 3.74222 | 1.04197 | 1.01088 | 1.3111 | 80.93 | -0.2209 | 0.0829 | 0.3039 | 1,301.927 | 0.169145 | -403.078711 | -403.069955 | -403.069011 | -403.111824 | 33.733 | CC1OC11CC2C1N2C | CC1OC12CC1C2N1C | false | CC1C2CC3(CC3C)C12 | C1OC12CC1NC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
94,423 | 2.53909 | 1.43482 | 1.28068 | 1.7817 | 69.45 | -0.2503 | -0.039 | 0.2113 | 1,060.4326 | 0.134669 | -458.945453 | -458.937238 | -458.936294 | -458.978543 | 30.852 | OC1CCC11OCC1=O | O=C1COC12CCC2O | false | CC1CCC12CCC2C | O=C1COC12CCC2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
109,952 | 2.15015 | 1.47909 | 1.06351 | 2.0797 | 79.06 | -0.2492 | 0.0624 | 0.3116 | 1,227.8495 | 0.180565 | -424.185598 | -424.176071 | -424.175127 | -424.219951 | 35.205 | COC1C(C)CC11CO1 | COC1C(C)CC12CO2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
99,122 | 3.62747 | 0.8637 | 0.80089 | 4.1229 | 76.36 | -0.2513 | 0.0182 | 0.2695 | 1,498.9655 | 0.169582 | -440.301978 | -440.29195 | -440.291006 | -440.338098 | 35.942 | CC1CC1NC(=O)CO | CC1CC1NC(=O)CO | true | CCC(C)CC1CC1C | C1CC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
43,140 | 2.52983 | 1.95076 | 1.60892 | 2.7841 | 71.97 | -0.2301 | -0.0226 | 0.2076 | 902.6187 | 0.137231 | -421.766911 | -421.760051 | -421.759106 | -421.797935 | 27.735 | O=C1C2OCC11CCC21 | O=C1C2OCC13CCC23 | false | CC1C2CCC13CCC23 | O=C1C2OCC13CCC23 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
87,235 | 4.27149 | 0.7195 | 0.68164 | 3.297 | 84.31 | -0.2533 | 0.0348 | 0.2881 | 1,693.7148 | 0.181316 | -383.273407 | -383.263108 | -383.262164 | -383.309192 | 37.051 | CC1NC1(C)CCC#N | CC1NC1(C)CCC#N | true | CCCCC1(C)CC1C | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
55,950 | 4.13289 | 0.87131 | 0.7833 | 2.4901 | 83.88 | -0.2345 | -0.0095 | 0.2249 | 1,512.918 | 0.181488 | -387.129878 | -387.120406 | -387.119462 | -387.165589 | 34.415 | CC(=O)CC1CC=CC1 | CC(=O)CC1CC=CC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
66,984 | 2.66762 | 1.60704 | 1.20886 | 2.5595 | 64.77 | -0.2357 | -0.0316 | 0.2042 | 1,003.2615 | 0.110883 | -457.684834 | -457.6773 | -457.676355 | -457.717346 | 28.559 | OC12C3OC(C13)C2C=O | O=CC1C2OC3C2C13O | false | CCC1C2CC3C2C13C | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
41,499 | 3.36555 | 1.67015 | 1.41868 | 1.4871 | 80.33 | -0.2319 | 0.0053 | 0.2372 | 964.5904 | 0.162545 | -385.844151 | -385.83758 | -385.836636 | -385.87473 | 27.813 | C1C2CC1C1OCC1=C2 | C1=C2COC2C2CC1C2 | false | C1CC2C1CC1CC2C1 | C1=C2COC2C2CC1C2 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
10,556 | 2.99341 | 1.41149 | 1.07404 | 0.9878 | 67 | -0.2619 | 0.0223 | 0.2842 | 1,096.4615 | 0.12751 | -383.673051 | -383.664249 | -383.663305 | -383.706768 | 31.427 | OCCC1(CO1)C#C | C#CC1(CCO)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 112.128 | 29.2188 | -0.229 | 2 | 1 |
21,854 | 4.36452 | 2.0614 | 1.4256 | 3.7835 | 61.17 | -0.2229 | 0.0064 | 0.2293 | 809.8677 | 0.09781 | -394.737688 | -394.731481 | -394.730537 | -394.768089 | 23.243 | OC1=C2CCN2N=N1 | Oc1nnn2c1CC2 | false | CC1CCC2CCC12 | c1nnn2c1CC2 | 111.104 | 25.3908 | -0.4602 | 4 | 1 |
69,760 | 3.06791 | 1.51165 | 1.29317 | 2.7461 | 68.01 | -0.2357 | 0.0228 | 0.2585 | 987.7224 | 0.124635 | -437.854468 | -437.847112 | -437.846168 | -437.886032 | 29.332 | OC12CC1C1NC(=O)C21 | O=C1NC2C3CC3(O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1NC2C3CC3C12 | 125.127 | 28.4775 | -1.1344 | 2 | 2 |
18,924 | 3.57207 | 2.68491 | 2.06773 | 3.1577 | 60.26 | -0.2172 | -0.0202 | 0.197 | 674.5906 | 0.110434 | -378.65613 | -378.650724 | -378.64978 | -378.685481 | 22.151 | O=C1C2NC3C2NC13 | O=C1C2NC3C1NC23 | false | CC1C2CC3C1CC23 | O=C1C2NC3C1NC23 | 110.116 | 26.4304 | -1.7501 | 3 | 2 |
53,580 | 4.30784 | 0.63677 | 0.60691 | 0.1178 | 96.18 | -0.2372 | 0.064 | 0.3013 | 1,971.6197 | 0.202774 | -351.13095 | -351.119717 | -351.118773 | -351.168926 | 40.057 | CC#CCC1CC1(C)C | CC#CCC1CC1(C)C | true | CCCCC1CC1(C)C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
68,695 | 2.01736 | 1.81546 | 1.14408 | 2.7307 | 78.56 | -0.2463 | -0.027 | 0.2193 | 1,087.7146 | 0.122086 | -400.696872 | -400.688317 | -400.687373 | -400.729923 | 32.261 | CC12CC(=O)C1(N2)C#C | C#CC12NC1(C)CC2=O | false | CCC12CC1(C)CC2C | O=C1CC2NC12 | 121.139 | 32.7287 | -0.3069 | 2 | 1 |
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